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Chemical ID: 6882225

CCOc1ccc(cc1)NC(=O)C=Cc2cc(c(c(c2)Br)OCc3ccccc3)OC

Chemical ID:

6882225

Name [?]:

3-(4-benzyloxy-3-bromo-5-methoxy-phenyl)-N-(4-ethoxyphenyl)-prop-2-enamide

SMILES [?]:

CCOc1ccc(cc1)NC(=O)C=Cc2cc(c(c(c2)Br)OCc3ccccc3)OC

InChi [?]:

InChI=1/C25H24BrNO4/c1-3-30-21-12-10-20(11-13-21)27-24(28)14-9-19-15-22(26)25(23(16-19)29-2)31-17-18-7-5-4-6-8-18/h4-16H,3,17H2,1-2H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,31,2,27,26,28,25,29,14,6,8,5,9,13,20,16,23,24,15,7,4,19,17,11,18,21,10,12,30,3,22/E:(5,6)(7,8)(10,11)(12,13)/rA:31nCCOCCCCCCNCOCCCCCCCCBrOCCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s19;s18;s22;s23;s24;d25;s26;d27;d24s28;s17;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₄BrNO₄
All Atoms:	55
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5247
Area:	677.919
Solvation:	-6.4233
Coulombic:	-45.305

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	482.366
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.67
LogP (Chemaxon):	5.85

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value